HPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C24 | doub | 1.22Å | 1.23Å | |
| O22 | N21 | sing | 1.42Å | 1.39Å | |
| C24 | N21 | sing | 1.35Å | 1.38Å | |
| C24 | C26 | sing | 1.40Å | 1.40Å | |
| N21 | C19 | sing | 1.37Å | 1.42Å | |
| C26 | C27 | doub | 1.39Å | 1.40Å | |
| C19 | C18 | sing | 1.48Å | 1.40Å | |
| C19 | C20 | doub | 1.36Å | 1.39Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C20 | sing | 1.41Å | 1.41Å | |
| C27 | C28 | sing | 1.48Å | 1.40Å | |
| C18 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| N11 | C10 | sing | 1.40Å | 1.32Å | |
| N11 | S13 | sing | 1.66Å | 1.62Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| O15 | S13 | doub | 1.42Å | 1.49Å | |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N5 | sing | 1.40Å | 1.33Å | |
| C28 | C33 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| O16 | S13 | doub | 1.42Å | 1.50Å | |
| S13 | C14 | sing | 1.81Å | 1.79Å | |
| N5 | S2 | sing | 1.66Å | 1.62Å | |
| C1 | S2 | sing | 1.81Å | 1.77Å | |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| S2 | O3 | doub | 1.42Å | 1.50Å | |
| S2 | O4 | doub | 1.42Å | 1.50Å | |
| C30 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| O22 | H13 | sing | 0.97Å | 0.95Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C24 | N21 | 118.1° | 119.9° |
| O25 | C24 | C26 | 122.9° | 119.9° |
| O22 | N21 | C24 | 118.4° | 119.5° |
| O22 | N21 | C19 | 120.2° | 119.4° |
| N21 | O22 | H13 | 109.5° | 114.0° |
| N21 | C24 | C26 | 119.0° | 120.3° |
| C24 | N21 | C19 | 121.4° | 121.1° |
| C24 | C26 | C27 | 120.6° | 119.3° |
| C24 | C26 | H14 | 119.7° | 120.3° |
| N21 | C19 | C18 | 115.3° | 119.7° |
| N21 | C19 | C20 | 119.4° | 120.6° |
| C26 | C27 | C20 | 120.1° | 119.0° |
| C26 | C27 | C28 | 119.3° | 120.5° |
| C27 | C26 | H14 | 119.7° | 120.4° |
| C18 | C19 | C20 | 125.3° | 119.7° |
| C19 | C18 | C17 | 117.8° | 120.1° |
| C19 | C18 | C8 | 123.3° | 120.1° |
| C19 | C20 | C27 | 119.4° | 119.7° |
| C19 | C20 | H12 | 120.3° | 120.2° |
| C18 | C17 | C10 | 121.5° | 119.9° |
| C17 | C18 | C8 | 118.9° | 119.9° |
| C18 | C17 | H11 | 119.2° | 120.0° |
| C17 | C10 | N11 | 117.7° | 119.9° |
| C17 | C10 | C9 | 119.6° | 120.1° |
| C10 | C17 | H11 | 119.2° | 120.1° |
| C20 | C27 | C28 | 120.6° | 120.5° |
| C27 | C20 | H12 | 120.3° | 120.1° |
| C27 | C28 | C33 | 120.6° | 120.2° |
| C27 | C28 | C29 | 120.0° | 120.1° |
| C18 | C8 | C7 | 119.5° | 119.9° |
| C18 | C8 | H4 | 120.3° | 120.1° |
| C10 | N11 | S13 | 126.9° | 120.0° |
| N11 | C10 | C9 | 122.7° | 120.0° |
| C10 | N11 | H10 | 105.0° | 120.0° |
| N11 | S13 | O15 | 106.8° | 104.3° |
| N11 | S13 | O16 | 109.9° | 104.3° |
| N11 | S13 | C14 | 111.8° | 104.5° |
| S13 | N11 | H10 | 104.9° | 120.0° |
| C10 | C9 | C7 | 119.8° | 120.1° |
| C10 | C9 | H5 | 120.1° | 119.9° |
| O15 | S13 | O16 | 109.9° | 121.0° |
| O15 | S13 | C14 | 108.8° | 110.6° |
| C8 | C7 | C9 | 120.6° | 120.1° |
| C8 | C7 | N5 | 122.5° | 119.9° |
| C7 | C8 | H4 | 120.3° | 120.0° |
| C9 | C7 | N5 | 116.8° | 120.0° |
| C7 | C9 | H5 | 120.1° | 119.9° |
| C7 | N5 | S2 | 121.5° | 120.0° |
| C7 | N5 | H9 | 106.4° | 120.0° |
| C33 | C28 | C29 | 119.4° | 119.7° |
| C28 | C33 | C32 | 120.7° | 119.9° |
| C28 | C33 | H19 | 119.6° | 120.1° |
| C28 | C29 | C30 | 119.8° | 119.9° |
| C28 | C29 | H15 | 120.1° | 120.1° |
| C33 | C32 | C31 | 119.5° | 120.1° |
| C33 | C32 | H18 | 120.2° | 120.0° |
| C32 | C33 | H19 | 119.7° | 120.0° |
| O16 | S13 | C14 | 109.6° | 110.6° |
| S13 | C14 | H1 | 109.5° | 109.4° |
| S13 | C14 | H2 | 109.4° | 109.5° |
| S13 | C14 | H3 | 109.5° | 109.5° |
| N5 | S2 | C1 | 107.7° | 104.4° |
| N5 | S2 | O3 | 110.2° | 104.3° |
| N5 | S2 | O4 | 109.4° | 104.3° |
| S2 | N5 | H9 | 106.4° | 120.0° |
| C1 | S2 | O3 | 108.0° | 110.5° |
| C1 | S2 | O4 | 112.9° | 110.6° |
| S2 | C1 | H6 | 109.5° | 109.5° |
| S2 | C1 | H7 | 109.5° | 109.5° |
| S2 | C1 | H8 | 109.5° | 109.4° |
| C29 | C30 | C31 | 120.4° | 120.2° |
| C30 | C29 | H15 | 120.1° | 120.1° |
| C29 | C30 | H16 | 119.8° | 119.9° |
| C32 | C31 | C30 | 120.1° | 120.3° |
| C32 | C31 | H17 | 119.9° | 119.8° |
| C31 | C32 | H18 | 120.2° | 119.9° |
| O3 | S2 | O4 | 108.6° | 121.1° |
| C31 | C30 | H16 | 119.8° | 120.0° |
| C30 | C31 | H17 | 119.9° | 119.9° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H1 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C24 | N21 | O22 | 0.2° | 0.0° |
| O25 | C24 | N21 | C26 | 179.8° | 179.9° |
| O25 | C24 | N21 | C19 | 179.8° | 180.0° |
| O25 | C24 | C26 | C27 | 179.7° | 179.8° |
| O25 | C24 | C26 | H14 | 0.2° | 0.1° |
| O22 | N21 | C24 | C19 | 179.6° | 180.0° |
| O22 | N21 | C24 | C26 | 179.7° | 180.0° |
| O22 | N21 | C19 | C18 | 0.7° | 0.0° |
| O22 | N21 | C19 | C20 | 179.9° | 179.7° |
| N21 | C24 | C26 | C27 | 0.1° | 0.3° |
| C24 | N21 | C19 | C18 | 179.7° | 180.0° |
| C24 | N21 | C19 | C20 | 0.3° | 0.3° |
| C24 | N21 | O22 | H13 | 0.1° | 0.0° |
| N21 | C24 | C26 | H14 | 179.9° | 180.0° |
| C26 | C24 | N21 | C19 | 0.1° | 0.0° |
| C24 | C26 | C27 | H14 | 180.0° | 179.7° |
| C24 | C26 | C27 | C20 | 0.3° | 0.3° |
| C24 | C26 | C27 | C28 | 179.5° | 180.0° |
| N21 | C19 | C18 | C20 | 179.4° | 179.7° |
| N21 | C19 | C18 | C17 | 55.5° | 47.7° |
| N21 | C19 | C20 | C27 | 0.5° | 0.3° |
| N21 | C19 | C18 | C8 | 120.9° | 132.5° |
| N21 | C19 | C20 | H12 | 179.5° | 179.8° |
| C19 | N21 | O22 | H13 | 179.7° | 180.0° |
| C26 | C27 | C20 | C19 | 0.5° | 0.0° |
| C26 | C27 | C20 | C28 | 179.2° | 179.7° |
| C26 | C27 | C28 | C33 | 40.6° | 65.0° |
| C26 | C27 | C28 | C29 | 138.7° | 114.7° |
| C26 | C27 | C20 | H12 | 179.5° | 180.0° |
| C19 | C18 | C17 | C8 | 176.6° | 179.8° |
| C19 | C18 | C17 | C10 | 178.1° | 180.0° |
| C18 | C19 | C20 | C27 | 179.9° | 180.0° |
| C19 | C18 | C8 | C7 | 178.0° | 179.8° |
| C19 | C18 | C8 | H4 | 2.0° | 0.2° |
| C19 | C18 | C17 | H11 | 1.9° | 0.3° |
| C18 | C19 | C20 | H12 | 0.1° | 0.0° |
| C20 | C19 | C18 | C17 | 125.1° | 132.6° |
| C19 | C20 | C27 | H12 | 180.0° | 179.9° |
| C19 | C20 | C27 | C28 | 179.7° | 179.7° |
| C20 | C19 | C18 | C8 | 58.5° | 47.2° |
| C18 | C17 | C10 | H11 | 180.0° | 179.7° |
| C18 | C17 | C10 | N11 | 180.0° | 179.8° |
| C18 | C17 | C10 | C9 | 0.9° | 0.3° |
| C17 | C18 | C8 | C7 | 1.6° | 0.1° |
| C17 | C18 | C8 | H4 | 178.4° | 180.0° |
| C10 | C17 | C18 | C8 | 1.6° | 0.2° |
| C17 | C10 | N11 | C9 | 179.0° | 179.9° |
| C17 | C10 | N11 | S13 | 151.1° | 134.9° |
| C17 | C10 | C9 | C7 | 0.4° | 0.2° |
| C17 | C10 | C9 | H5 | 179.6° | 180.0° |
| C17 | C10 | N11 | H10 | 86.6° | 45.1° |
| C20 | C27 | C28 | C33 | 140.2° | 114.7° |
| C20 | C27 | C28 | C29 | 40.6° | 65.6° |
| C20 | C27 | C26 | H14 | 179.7° | 180.0° |
| C27 | C28 | C33 | C29 | 179.3° | 179.7° |
| C27 | C28 | C33 | C32 | 179.3° | 179.7° |
| C27 | C28 | C29 | C30 | 179.2° | 180.0° |
| C28 | C27 | C20 | H12 | 0.3° | 0.3° |
| C28 | C27 | C26 | H14 | 0.5° | 0.3° |
| C27 | C28 | C29 | H15 | 0.8° | 0.1° |
| C27 | C28 | C33 | H19 | 0.7° | 0.0° |
| C18 | C8 | C7 | H4 | 180.0° | 179.9° |
| C18 | C8 | C7 | C9 | 1.1° | 0.2° |
| C18 | C8 | C7 | N5 | 179.7° | 180.0° |
| C8 | C18 | C17 | H11 | 178.4° | 179.9° |
| C10 | N11 | S13 | H10 | 122.3° | 180.0° |
| C10 | N11 | S13 | O15 | 167.1° | 51.1° |
| N11 | C10 | C9 | C7 | 179.4° | 180.0° |
| C10 | N11 | S13 | O16 | 47.9° | 178.9° |
| C10 | N11 | S13 | C14 | 74.0° | 65.0° |
| N11 | C10 | C9 | H5 | 0.6° | 0.2° |
| N11 | C10 | C17 | H11 | 0.0° | 0.1° |
| S13 | N11 | C10 | C9 | 29.9° | 44.9° |
| N11 | S13 | O15 | O16 | 119.2° | 116.7° |
| N11 | S13 | O15 | C14 | 120.8° | 111.7° |
| N11 | S13 | O16 | C14 | 123.2° | 111.8° |
| N11 | S13 | C14 | H1 | 180.0° | 60.0° |
| N11 | S13 | C14 | H2 | 60.0° | 180.0° |
| N11 | S13 | C14 | H3 | 60.0° | 60.0° |
| C10 | C9 | C7 | C8 | 0.4° | 0.1° |
| C10 | C9 | C7 | H5 | 180.0° | 179.8° |
| C10 | C9 | C7 | N5 | 179.7° | 179.9° |
| C9 | C10 | N11 | H10 | 92.4° | 135.0° |
| C9 | C10 | C17 | H11 | 179.0° | 180.0° |
| O15 | S13 | O16 | C14 | 119.5° | 131.6° |
| O15 | S13 | C14 | H1 | 62.3° | 171.6° |
| O15 | S13 | C14 | H2 | 57.7° | 68.4° |
| O15 | S13 | C14 | H3 | 177.7° | 51.6° |
| O15 | S13 | N11 | H10 | 44.8° | 128.9° |
| C8 | C7 | C9 | N5 | 179.3° | 179.8° |
| C8 | C7 | N5 | S2 | 43.8° | 104.8° |
| C8 | C7 | C9 | H5 | 179.6° | 179.7° |
| C8 | C7 | N5 | H9 | 77.9° | 75.2° |
| C9 | C7 | N5 | S2 | 137.0° | 75.0° |
| C9 | C7 | C8 | H4 | 178.9° | 179.8° |
| C9 | C7 | N5 | H9 | 101.3° | 105.0° |
| C7 | N5 | S2 | H9 | 121.7° | 180.0° |
| C7 | N5 | S2 | C1 | 75.1° | 64.2° |
| C7 | N5 | S2 | O3 | 167.3° | 51.8° |
| C7 | N5 | S2 | O4 | 47.9° | 179.7° |
| N5 | C7 | C8 | H4 | 0.3° | 0.0° |
| N5 | C7 | C9 | H5 | 0.3° | 0.1° |
| C28 | C33 | C32 | H19 | 180.0° | 179.7° |
| C33 | C28 | C29 | C30 | 0.1° | 0.3° |
| C28 | C33 | C32 | C31 | 0.1° | 0.6° |
| C33 | C28 | C29 | H15 | 179.9° | 179.8° |
| C28 | C33 | C32 | H18 | 179.9° | 179.7° |
| C29 | C28 | C33 | C32 | 0.0° | 0.6° |
| C28 | C29 | C30 | H15 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.1° | 0.0° |
| C28 | C29 | C30 | H16 | 179.9° | 180.0° |
| C29 | C28 | C33 | H19 | 179.9° | 179.7° |
| C33 | C32 | C31 | H18 | 180.0° | 179.6° |
| C33 | C32 | C31 | C30 | 0.0° | 0.4° |
| C33 | C32 | C31 | H17 | 179.9° | 179.7° |
| O16 | S13 | C14 | H1 | 57.9° | 51.6° |
| O16 | S13 | C14 | H2 | 177.9° | 68.3° |
| O16 | S13 | C14 | H3 | 62.1° | 171.6° |
| O16 | S13 | N11 | H10 | 74.4° | 1.1° |
| S13 | C14 | H1 | H2 | 120.0° | 120.0° |
| S13 | C14 | H1 | H3 | 120.0° | 120.0° |
| S13 | C14 | H2 | H3 | 120.0° | 120.0° |
| C14 | S13 | N11 | H10 | 163.7° | 115.0° |
| N5 | S2 | C1 | O3 | 119.0° | 111.6° |
| N5 | S2 | C1 | O4 | 120.9° | 111.6° |
| N5 | S2 | O3 | O4 | 119.8° | 116.7° |
| N5 | S2 | C1 | H6 | 180.0° | 55.1° |
| N5 | S2 | C1 | H7 | 60.0° | 64.9° |
| N5 | S2 | C1 | H8 | 60.0° | 175.1° |
| C1 | S2 | O3 | O4 | 122.7° | 131.6° |
| S2 | C1 | H6 | H7 | 120.0° | 120.0° |
| S2 | C1 | H6 | H8 | 120.0° | 120.0° |
| S2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | S2 | N5 | H9 | 46.6° | 115.8° |
| C29 | C30 | C31 | C32 | 0.1° | 0.1° |
| C29 | C30 | C31 | H16 | 180.0° | 180.0° |
| C29 | C30 | C31 | H17 | 179.9° | 180.0° |
| C32 | C31 | C30 | H17 | 180.0° | 179.9° |
| C32 | C31 | C30 | H16 | 179.9° | 179.9° |
| C31 | C32 | C33 | H19 | 179.9° | 179.7° |
| O3 | S2 | C1 | H6 | 61.0° | 56.4° |
| O3 | S2 | C1 | H7 | 179.0° | 176.5° |
| O3 | S2 | C1 | H8 | 59.0° | 63.5° |
| O3 | S2 | N5 | H9 | 71.1° | 128.2° |
| O4 | S2 | C1 | H6 | 59.1° | 166.7° |
| O4 | S2 | C1 | H7 | 60.9° | 46.7° |
| O4 | S2 | C1 | H8 | 179.1° | 73.3° |
| O4 | S2 | N5 | H9 | 169.6° | 0.3° |
| C31 | C30 | C29 | H15 | 179.9° | 179.9° |
| C30 | C31 | C32 | H18 | 179.9° | 180.0° |
| H1 | C14 | H2 | H3 | 120.0° | 120.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H15 | C29 | C30 | H16 | 0.1° | 0.1° |
| H16 | C30 | C31 | H17 | 0.0° | 0.0° |
| H17 | C31 | C32 | H18 | 0.1° | 0.0° |
| H18 | C32 | C33 | H19 | 0.2° | 0.0° |
